bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate

C41H56N2O5 — CID 67519493

IUPACbis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate
SMILESCC(C)C(OC(=O)OC(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C(C)C)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C41H56N2O5/c1-25(2)37(45-29-13-11-27-21-35-31-9-5-7-15-40(31,17-19-42-35)33(27)23-29)47-39(44)48-38(26(3)4)46-30-14-12-28-22-36-32-10-6-8-16-41(32,18-20-43-36)34(28)24-30/h11-14,23-26,31-32,35-38,42-43H,5-10,15-22H2,1-4H3/t31-,32-,35+,36+,37?,38?,40+,41+/m0/s1
InChIKeyFJAYAWNXGKHQCC-WNCLPDJZSA-N
MW656.91 g/mol
LogP7.95
Rot. Bonds8

About bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate

bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate (PubChem CID 67519493) has the molecular formula C41H56N2O5 and a molecular weight of 656.91 g/mol. Its IUPAC name is bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate.

Molecular Properties

Compound Namebis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate
PubChem CID67519493
Molecular FormulaC41H56N2O5
Molecular Weight656.91 g/mol
Exact Mass656.42
IUPAC Namebis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate
SMILESCC(C)C(OC(=O)OC(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C(C)C)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3
InChIInChI=1S/C41H56N2O5/c1-25(2)37(45-29-13-11-27-21-35-31-9-5-7-15-40(31,17-19-42-35)33(27)23-29)47-39(44)48-38(26(3)4)46-30-14-12-28-22-36-32-10-6-8-16-41(32,18-20-43-36)34(28)24-30/h11-14,23-26,31-32,35-38,42-43H,5-10,15-22H2,1-4H3/t31-,32-,35+,36+,37?,38?,40+,41+/m0/s1
InChIKeyFJAYAWNXGKHQCC-WNCLPDJZSA-N
XLogP7.95
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate?
The IUPAC name of bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate (CID 67519493) is bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate.
What is the SMILES notation for bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate?
The canonical SMILES for bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate is CC(C)C(OC(=O)OC(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3)C(C)C)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.
What is the InChIKey of bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate?
The InChIKey is FJAYAWNXGKHQCC-WNCLPDJZSA-N. The full InChI is InChI=1S/C41H56N2O5/c1-25(2)37(45-29-13-11-27-21-35-31-9-5-7-15-40(31,17-19-42-35)33(27)23-29)47-39(44)48-38(26(3)4)46-30-14-12-28-22-36-32-10-6-8-16-41(32,18-20-43-36)34(28)24-30/h11-14,23-26,31-32,35-38,42-43H,5-10,15-22H2,1-4H3/t31-,32-,35+,36+,37?,38?,40+,41+/m0/s1.
What are the key properties of bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate?
bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate has a molecular weight of 656.91 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-methylpropyl] carbonate is sourced from PubChem (CID 67519493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).